91337
 OpenBabel05082101102D

 33 33  0  0  1  0  0  0  0  0999 V2000
    3.4030   -1.1830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -2.6830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.8170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.3170    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.2690    1.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.1830    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.6350    2.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6350    2.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    0.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -1.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8059    0.6270    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0569    1.8996    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6584    1.2093    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6116    1.2093    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2131    1.8996    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7365   -0.6580    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5335   -0.6580    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2131   -0.2656    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6116    0.4246    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9399   -0.4930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1720    2.3730    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9450    3.2200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0981    2.9930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1720    2.9930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3250    3.2200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0981    2.3730    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8469    0.8539    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.6270    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2269   -0.2199    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.3730    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 13  1  0  0  0  0
  2 13  2  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4  9  1  0  0  0  0
  4 14  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6  8  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7  8  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 12  1  0  0  0  0
  9 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 33  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
91337

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
175

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwMAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAAAAAAAGgAAAAAADxSggAMCCAAABAAIAAAAiAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAEAAAAAAGAwOAPAAAAAAAAAAAAAAQAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
1-(3,3-dimethylcyclohexyl)ethyl formate

>  <PUBCHEM_IUPAC_CAS_NAME>
formic acid 1-(3,3-dimethylcyclohexyl)ethyl ester

>  <PUBCHEM_IUPAC_NAME_MARKUP>
1-(3,3-dimethylcyclohexyl)ethyl formate

>  <PUBCHEM_IUPAC_NAME>
1-(3,3-dimethylcyclohexyl)ethyl formate

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-(3,3-dimethylcyclohexyl)ethyl methanoate

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
formic acid 1-(3,3-dimethylcyclohexyl)ethyl ester

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C11H20O2/c1-9(13-8-12)10-5-4-6-11(2,3)7-10/h8-10H,4-7H2,1-3H3

>  <PUBCHEM_IUPAC_INCHIKEY>
NFASPEPDTMCBEN-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
3.6

>  <PUBCHEM_EXACT_MASS>
184.14633

>  <PUBCHEM_MOLECULAR_FORMULA>
C11H20O2

>  <PUBCHEM_MOLECULAR_WEIGHT>
184.27

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C1CCCC(C1)(C)C)OC=O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C1CCCC(C1)(C)C)OC=O

>  <PUBCHEM_CACTVS_TPSA>
26.3

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
184.14633

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
13

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

>  <PUBCHEM_COORDINATE_TYPE>
1
5
255

>  <PUBCHEM_BONDANNOTATIONS>
4  7  3
9  12  3

$$$$
